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The Monetite Structure Probed by Advanced Solid-State NMR Experimentation at Fast Magic-Angle Spinning.

Yang Yu1, Baltzar Stevensson1, Michael Pujari-Palmer2

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International Journal of Molecular Sciences
|December 22, 2019
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Summary

Solid-state NMR reveals the precise atomic arrangements and distances within monetite (dicalcium phosphate anhydrous). This study clarifies the local structure of monetite, even in disordered cement forms.

Keywords:
31P{1H} HETCOR NMRbioceramicscalcium phosphate cementdouble-quantum correlation 1H NMRinternuclear distance determinationmonetite structure

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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Biomaterials

Background:

  • Monetite (CaHPO 4), also known as dicalcium phosphate anhydrous (DCPA), is a crucial component in calcium phosphate cements.
  • Understanding its local atomic structure and hydrogen environments is vital for optimizing cement properties.

Purpose of the Study:

  • To investigate the local 31P and 1H environments in monetite using solid-state NMR.
  • To determine the spatial proximities between P and H nuclei within the monetite structure.
  • To compare the structure of pure monetite with that found in calcium phosphate cements.

Main Methods:

  • Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy.
  • Homonuclear 1H-1H double quantum-single quantum NMR experiments.
  • Fast magic-angle spinning (MAS) at 66 kHz.

Main Results:

  • Unambiguous assignment of three 1H NMR peaks to unique crystallographic H sites.
  • Determination of pairwise spatial proximities between H sites.
  • Measurement of 1H-31P internuclear distances, consistent with neutron diffraction data.
  • Identification of disordered monetite in calcium phosphate cement, retaining essential local structural features.

Conclusions:

  • Solid-state NMR provides detailed insights into the local structure of monetite.
  • The study confirms the structural integrity of monetite in disordered cementitious materials.
  • NMR is a powerful tool for characterizing calcium phosphate materials and cements.